Testing standard basis sets for direct ionizations : H+ + H at ELab = 0.1-100 keV
© 2023 Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 45(2024), 10 vom: 15. Apr., Seite 671-682 |
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| Auteur principal: | |
| Autres auteurs: | |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2024
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article charge transfers direct ionizations electron nuclear dynamics ion-molecule reactions time-dependent direct dynamics |
| Résumé: | © 2023 Wiley Periodicals LLC. With the simplest-level electron nuclear dynamics (SLEND) method, we test standard Slater-type-orbital/contracted-Gaussian-functions (STO/CGFs) basis sets for the simulation of direct ionizations (DIs), charge transfers (CTs), and target excitations (TEs) in H+ + H at ELab = 0.1-100 keV. SLEND is a time-dependent, variational, on-the-fly, and nonadiabatic method that treats nuclei and electrons with classical dynamics and a Thouless single-determinantal state, respectively. While previous tests for CTs and TEs exist, this is the first SLEND/STO/CGFs test for challenging DIs. Spin-orbitals with negative/positive energies are treated as bound/unbound states for bound-to-bound (CT and TE) and bound-to-unbound (DI) transitions. SLEND/STO/CGFs simulations correctly reproduce all the features of DIs, CTs and TEs over all the considered impact parameters and energies. SLEND/STO/CGFs simulations correctly predict CT integrals cross-sections (ICSs) over all the considered energies and predict satisfactory DI and TE ICSs within some energy ranges. Strategies to improve SLEND/STO/CGFs for DI predictions are discussed |
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| Description: | Date Revised 16.04.2025 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27272 |